N-{1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide

• ChemBase ID: 418734
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(n(ncc1)C1CCN(Cc2ncc[nH]2)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ncc[nH]1)CCc1ccccc1
• InChI: InChI=1S/C21H26N6O/c28-21(7-6-17-4-2-1-3-5-17)25-20-8-11-24-27(20)18-9-14-26(15-10-18)16-19-22-12-13-23-19/h1-5,8,11-13,18H,6-7,9-10,14-16H2,(H,22,23)(H,25,28)
• InChIKey: NJIVEFJKYGQPQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide
• IUPAC Traditional name: N-{2-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-3-phenylpropanamide
• Synonyms: N-{1-[1-(1H-imidazol-2-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.566942
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46346593
• LogD (pH = 7.4): 1.6003199
• Log P: 1.7129914
• Molar Refractivity: 120.7461 cm^3
• Polarizability: 41.626987 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.46
• LOG S: -4.86
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 7